CID 2346399

4-(2,5-dimethoxyphenyl)-5-(4-methylphenyl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C17H17N3O2S
SMILES
CC1=CC=C(C=C1)C2=NNC(=S)N2C3=C(C=CC(=C3)OC)OC
InChI
InChI=1S/C17H17N3O2S/c1-11-4-6-12(7-5-11)16-18-19-17(23)20(16)14-10-13(21-2)8-9-15(14)22-3/h4-10H,1-3H3,(H,19,23)
InChIKey
JOCYNQKJRCKAPP-UHFFFAOYSA-N
Compound name
4-(2,5-dimethoxyphenyl)-3-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

327.10416 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.11144 175.7
[M+Na]+ 350.09338 187.1
[M-H]- 326.09688 181.8
[M+NH4]+ 345.13798 188.1
[M+K]+ 366.06732 180.2
[M+H-H2O]+ 310.10142 166.9
[M+HCOO]- 372.10236 191.5
[M+CH3COO]- 386.11801 186.9
[M+Na-2H]- 348.07883 174.8
[M]+ 327.10361 180.1
[M]- 327.10471 180.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.